2-(chloromethyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 101586
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c(cs2)C
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)C
• InChI: InChI=1S/C8H7ClN2OS/c1-4-3-13-8-6(4)7(12)10-5(2-9)11-8/h3H,2H2,1H3,(H,10,11,12)
• InChIKey: NPCDJJHBOSYDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 568577-81-1
• MDL Number: MFCD04115397
• PubChem SID: 162088012
• PubChem CID: 2794587

CALCULATED PROPERTIES

• Acid pKa: 9.273328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7705224
• LogD (pH = 7.4): 1.765559
• Log P: 1.7706436
• Molar Refractivity: 53.45 cm^3
• Polarizability: 19.218058 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%